N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

C28H28BrN3O5 — CID 4317979

About N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4317979) has the molecular formula C28H28BrN3O5 and a molecular weight of 566.45 g/mol. Its IUPAC name is N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4317979
• Molecular Formula: C28H28BrN3O5
• Molecular Weight: 566.45 g/mol
• Exact Mass: 565.12
• IUPAC Name: N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ccc(COc2ccc(C=NNC(=O)C(NC(=O)c3ccc4c(c3)OCO4)C(C)C)cc2Br)cc1
• InChI: InChI=1S/C28H28BrN3O5/c1-17(2)26(31-27(33)21-9-11-24-25(13-21)37-16-36-24)28(34)32-30-14-20-8-10-23(22(29)12-20)35-15-19-6-4-18(3)5-7-19/h4-14,17,26H,15-16H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: KLAYGMQVAGZEDL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 4317979) is N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(COc2ccc(C=NNC(=O)C(NC(=O)c3ccc4c(c3)OCO4)C(C)C)cc2Br)cc1.

What is the InChIKey of N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is KLAYGMQVAGZEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O5/c1-17(2)26(31-27(33)21-9-11-24-25(13-21)37-16-36-24)28(34)32-30-14-20-8-10-23(22(29)12-20)35-15-19-6-4-18(3)5-7-19/h4-14,17,26H,15-16H2,1-3H3,(H,31,33)(H,32,34).

What are the key properties of N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 566.45 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4317979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).